CID 135959511

68771-66-4

Structural Information

Molecular Formula
C33H31N8O3
SMILES
CC1=CC(=NC(=N)N1C)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C
InChI
InChI=1S/C33H30N8O3/c1-21-19-29(39-33(34)41(21)3)35-25-14-16-27(17-15-25)37-31(43)23-8-6-22(7-9-23)30(42)36-26-12-10-24(11-13-26)32(44)38-28-5-4-18-40(2)20-28/h4-20H,1-3H3,(H4-,34,35,36,37,38,39,42,43,44)/p+1
InChIKey
NJIFRKUFHFOOHO-UHFFFAOYSA-O
Compound name
4-N-[4-[(2-imino-1,6-dimethylpyrimidin-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.2519 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.25918 242.9
[M+Na]+ 610.24112 244.7
[M-H]- 586.24462 254.7
[M+NH4]+ 605.28572 238.6
[M+K]+ 626.21506 232.4
[M+H-H2O]+ 570.24916 229.7
[M+HCOO]- 632.25010 262.0
[M+CH3COO]- 646.26575 264.7
[M+Na-2H]- 608.22657 247.8
[M]+ 587.25135 239.3
[M]- 587.25245 239.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.